4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne

C31H41N3O5S — CID 142982826

IUPAC4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne
SMILESC#CC.C/C=C\CC1=CC=C(O)C=CC1.C=CCNC(=O)c1csc(C2CCN(C(=O)CCC(=O)OC)CC2)n1
InChIInChI=1S/C17H23N3O4S.C11H14O.C3H4/c1-3-8-18-16(23)13-11-25-17(19-13)12-6-9-20(10-7-12)14(21)4-5-15(22)24-2;1-2-3-5-10-6-4-7-11(12)9-8-10;1-3-2/h3,11-12H,1,4-10H2,2H3,(H,18,23);2-4,7-9,12H,5-6H2,1H3;1H,2H3/b;3-2-;
InChIKeyRJXIOVOMAKKYSQ-PMOSZIESSA-N
MW567.75 g/mol
LogP5.64
Rot. Bonds9

About 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne

4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne (PubChem CID 142982826) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne.

Molecular Properties

Compound Name4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne
PubChem CID142982826
Molecular FormulaC31H41N3O5S
Molecular Weight567.75 g/mol
Exact Mass567.28
IUPAC Name4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne
SMILESC#CC.C/C=C\CC1=CC=C(O)C=CC1.C=CCNC(=O)c1csc(C2CCN(C(=O)CCC(=O)OC)CC2)n1
InChIInChI=1S/C17H23N3O4S.C11H14O.C3H4/c1-3-8-18-16(23)13-11-25-17(19-13)12-6-9-20(10-7-12)14(21)4-5-15(22)24-2;1-2-3-5-10-6-4-7-11(12)9-8-10;1-3-2/h3,11-12H,1,4-10H2,2H3,(H,18,23);2-4,7-9,12H,5-6H2,1H3;1H,2H3/b;3-2-;
InChIKeyRJXIOVOMAKKYSQ-PMOSZIESSA-N
XLogP5.64
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne?
The IUPAC name of 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne (CID 142982826) is 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne.
What is the SMILES notation for 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne?
The canonical SMILES for 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne is C#CC.C/C=C\CC1=CC=C(O)C=CC1.C=CCNC(=O)c1csc(C2CCN(C(=O)CCC(=O)OC)CC2)n1.
What is the InChIKey of 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne?
The InChIKey is RJXIOVOMAKKYSQ-PMOSZIESSA-N. The full InChI is InChI=1S/C17H23N3O4S.C11H14O.C3H4/c1-3-8-18-16(23)13-11-25-17(19-13)12-6-9-20(10-7-12)14(21)4-5-15(22)24-2;1-2-3-5-10-6-4-7-11(12)9-8-10;1-3-2/h3,11-12H,1,4-10H2,2H3,(H,18,23);2-4,7-9,12H,5-6H2,1H3;1H,2H3/b;3-2-;.
What are the key properties of 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne?
4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne has a molecular weight of 567.75 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-enyl]cyclohepta-1,3,6-trien-1-ol;methyl 4-oxo-4-[4-[4-(prop-2-enylcarbamoyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoate;prop-1-yne is sourced from PubChem (CID 142982826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).